Molecule FYI-1002693

A

Molecule Summary:

ID: FYI-1002693
Names:
InChIKey: OTHUUNRUSOJIOA-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(N2CCOCC2)c3F

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002693 Edit

Molecule Structure InChIKey: OTHUUNRUSOJIOA-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(N2CCOCC2)c3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002693
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.9622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4498    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
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 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  2  0  0  0  0
 18  5  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 20 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002693-3D
FYIcenter.com

 49 51  0     0  0  0  0  0  0999 V2000
    0.8679    0.6890    1.3324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -2.2353   -0.6785 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    0.6544   -0.9201 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.1815    1.5575 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -3.4550    0.6959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    4.7776   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    2.0773    0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    0.3710    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -3.4501    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.2673   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    1.9977   -0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -2.6631   -2.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    0.6180    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    2.8944    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    2.5452   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.1020    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    4.2671    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    3.9370   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -0.1143    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.0375   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.4774    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -1.4131   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    0.4350    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6768   -0.2011    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -1.3404    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    0.3503   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -1.9283   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7508   -1.3769   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5781    1.5209    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3062   -2.1631   -3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8455   -2.8157    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259    0.1914   -2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   -1.8347   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
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  5 24  1  0  0  0  0
  6 17  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 19 35  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
$$$$

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2023-04-25, 658👍, 0💬